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BDBM50256065

E3L050045
Internal ID: BDB050045
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050045/BDB050045.sdf
Basic Properties
Compound ID
E3L050045
Internal ID
BDB050045
Molecular formula
C27H32N2O6
Molecular weight
480.561000
Exact mass
480.226037
XLogP
5.6555
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 34.00000000 nM
2 activity record(s) imported
InChIKey
FVEHPNUUVUGNOQ-UHFFFAOYSA-N
SMILES
COc1ccc(OC(=O)N(CCCCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1
Aliases
BDBM50256065 (preferred) 2-(((4-Methoxyphenoxy)carbonyl)(6-(5-methyl-2-p-tolyloxazol-4-yl)hexyl)amino)acetic acid (source_name) BDBM50256065 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50256065 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50256065 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50256065 Open - 10.1016/j.bmcl.2008.10.062 PMID: 18976908
PubChem CID44571468 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC(=O)N(CCCCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050045/BDB050045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050045/BDB050045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050045/BDB050045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050045/BDB050045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050045/BDB050045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50256065 EC50 34 nM High DOI: 10.1016/j.bmcl.2008.10.062
PMID: 18976908 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50256065 EC50 450 nM Moderate DOI: 10.1016/j.bmcl.2008.10.062
PMID: 18976908 		1